7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one

C13H15FN4O4 — CID 136598784

IUPAC7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one
SMILESC=C[C@]1(CO)O[C@@H](c2cnc3c(=O)[nH]c(C)nn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H15FN4O4/c1-3-13(5-19)10(20)8(14)9(22-13)7-4-15-11-12(21)16-6(2)17-18(7)11/h3-4,8-10,19-20H,1,5H2,2H3,(H,16,17,21)/t8-,9-,10-,13+/m0/s1
InChIKeyVJTUJGXDNMGYQX-AVWBDOJWSA-N
MW310.29 g/mol
LogP-0.59
Rot. Bonds3

About 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one

7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136598784) has the molecular formula C13H15FN4O4 and a molecular weight of 310.29 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID136598784
Molecular FormulaC13H15FN4O4
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC Name7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one
SMILESC=C[C@]1(CO)O[C@@H](c2cnc3c(=O)[nH]c(C)nn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H15FN4O4/c1-3-13(5-19)10(20)8(14)9(22-13)7-4-15-11-12(21)16-6(2)17-18(7)11/h3-4,8-10,19-20H,1,5H2,2H3,(H,16,17,21)/t8-,9-,10-,13+/m0/s1
InChIKeyVJTUJGXDNMGYQX-AVWBDOJWSA-N
XLogP-0.59
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one (CID 136598784) is 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one is C=C[C@]1(CO)O[C@@H](c2cnc3c(=O)[nH]c(C)nn23)[C@H](F)[C@@H]1O.
What is the InChIKey of 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is VJTUJGXDNMGYQX-AVWBDOJWSA-N. The full InChI is InChI=1S/C13H15FN4O4/c1-3-13(5-19)10(20)8(14)9(22-13)7-4-15-11-12(21)16-6(2)17-18(7)11/h3-4,8-10,19-20H,1,5H2,2H3,(H,16,17,21)/t8-,9-,10-,13+/m0/s1.
What are the key properties of 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one?
7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 310.29 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136598784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).